[(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate

C51H46ClN3O8 — CID 130422347

About [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate

[(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate (PubChem CID 130422347) has the molecular formula C51H46ClN3O8 and a molecular weight of 864.40 g/mol. Its IUPAC name is [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate.

Molecular Properties

• Compound Name: [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate
• PubChem CID: 130422347
• Molecular Formula: C51H46ClN3O8
• Molecular Weight: 864.40 g/mol
• Exact Mass: 863.30
• IUPAC Name: [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate
• SMILES: COc1cc2c3cc1Oc1ccc(cc1)CC[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC(=O)c4ccccc4)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1ccccc1Cl
• InChI: InChI=1S/C51H46ClN3O8/c1-53-22-20-32-25-42(58-2)45-28-37(32)39(53)19-16-30-14-17-35(18-15-30)61-44-27-34-24-41-47-33(26-46(60-4)48(49(47)62-45)63-51(57)31-10-6-5-7-11-31)21-23-54(41)55(40(34)29-43(44)59-3)50(56)36-12-8-9-13-38(36)52/h5-15,17-18,25-29,39,41H,16,19-24H2,1-4H3/t39-,41-/m0/s1
• InChIKey: ZPCQJPWZXYLWQX-WCAWKSPSSA-N
• XLogP: 10.36
• TPSA: 99.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.40
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate?

The IUPAC name of [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate (CID 130422347) is [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate.

What is the SMILES notation for [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate?

The canonical SMILES for [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate is COc1cc2c3cc1Oc1ccc(cc1)CC[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC(=O)c4ccccc4)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1ccccc1Cl.

What is the InChIKey of [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate?

The InChIKey is ZPCQJPWZXYLWQX-WCAWKSPSSA-N. The full InChI is InChI=1S/C51H46ClN3O8/c1-53-22-20-32-25-42(58-2)45-28-37(32)39(53)19-16-30-14-17-35(18-15-30)61-44-27-34-24-41-47-33(26-46(60-4)48(49(47)62-45)63-51(57)31-10-6-5-7-11-31)21-23-54(41)55(40(34)29-43(44)59-3)50(56)36-12-8-9-13-38(36)52/h5-15,17-18,25-29,39,41H,16,19-24H2,1-4H3/t39-,41-/m0/s1.

What are the key properties of [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate?

[(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate has a molecular weight of 864.40 g/mol, XLogP of 10.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate is sourced from PubChem (CID 130422347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).